methyl 2-(diaminomethylideneamino)oxypropanoate

C5H11N3O3 — CID 23036880

IUPACmethyl 2-(diaminomethylideneamino)oxypropanoate
SMILESCOC(=O)C(C)ON=C(N)N
InChIInChI=1S/C5H11N3O3/c1-3(4(9)10-2)11-8-5(6)7/h3H,1-2H3,(H4,6,7,8)
InChIKeyGUGBMMZQENTJJI-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.25
Rot. Bonds3

About methyl 2-(diaminomethylideneamino)oxypropanoate

methyl 2-(diaminomethylideneamino)oxypropanoate (PubChem CID 23036880) has the molecular formula C5H11N3O3 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl 2-(diaminomethylideneamino)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(diaminomethylideneamino)oxypropanoate
PubChem CID23036880
Molecular FormulaC5H11N3O3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Namemethyl 2-(diaminomethylideneamino)oxypropanoate
SMILESCOC(=O)C(C)ON=C(N)N
InChIInChI=1S/C5H11N3O3/c1-3(4(9)10-2)11-8-5(6)7/h3H,1-2H3,(H4,6,7,8)
InChIKeyGUGBMMZQENTJJI-UHFFFAOYSA-N
XLogP-1.25
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxypropanoate;hydrochloride
CID 174449160
[(Z)-1-aminoethylideneamino] methyl carbonate
CID 55283744
methyl (2R)-2-acetamidopropanoate
CID 6951031
methyl 2-carbonofluoridoyloxypropanoate
CID 87672150
dimethyl 2-(1-ethoxy-1-oxopropan-2-yl)oxyiminopropanedioate
CID 23239497
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-aminopropanoate
CID 159707893
methyl 2-methylsulfonyloxypropanoate
CID 11480830
bis[(2S)-1-methoxy-1-oxopropan-2-yl] but-2-ynedioate
CID 11748131
(diaminomethylideneamino) (2S)-2-amino-3-methylbutanoate
CID 175062264
N'-hydroxy-2-methoxypropanimidamide
CID 72581636

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diaminomethylideneamino)oxypropanoate?
The IUPAC name of methyl 2-(diaminomethylideneamino)oxypropanoate (CID 23036880) is methyl 2-(diaminomethylideneamino)oxypropanoate.
What is the SMILES notation for methyl 2-(diaminomethylideneamino)oxypropanoate?
The canonical SMILES for methyl 2-(diaminomethylideneamino)oxypropanoate is COC(=O)C(C)ON=C(N)N.
What is the InChIKey of methyl 2-(diaminomethylideneamino)oxypropanoate?
The InChIKey is GUGBMMZQENTJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O3/c1-3(4(9)10-2)11-8-5(6)7/h3H,1-2H3,(H4,6,7,8).
What are the key properties of methyl 2-(diaminomethylideneamino)oxypropanoate?
methyl 2-(diaminomethylideneamino)oxypropanoate has a molecular weight of 161.16 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diaminomethylideneamino)oxypropanoate is sourced from PubChem (CID 23036880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).